Showing Compound Oudemansin A (FDB019611)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:28 UTC

Update date

2019-11-26 03:17:42 UTC

Primary ID

FDB019611

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Oudemansin A

Description

Oudemansin A belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Oudemansin A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make oudemansin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Oudemansin A.

CAS Number

73341-71-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(-)-Odemasin a	HMDB
(-)-Odemasin A	biospider
(-)-Oudemansin a	HMDB
(-)-Oudemansin A	biospider
Methyl (5Z)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoic acid	Generator
Methyl 4-methoxy-2-(methoxymethylene)-3-methyl-6-phenyl-5-hexenoate, 9ci	HMDB
Methyl 4-methoxy-2-(methoxymethylene)-3-methyl-6-phenyl-5-hexenoate, 9CI	db_source
Oudemansin	HMDB
Oudemansin A	biospider
Oudemansin b	HMDB, MeSH

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0089 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.24	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	83.5 m³·mol⁻¹	ChemAxon
Polarizability	31.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H22O4

IUPAC name

methyl (2Z,5Z)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate

InChI Identifier

InChI=1S/C17H22O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-13,16H,1-4H3/b11-10-,15-12-

InChI Key

COBDENJOXQSLKO-MRZBGHJPSA-N

Isomeric SMILES

CO\C=C(\C(C)C(OC)\C=C/C1=CC=CC=C1)C(=O)OC

Average Molecular Weight

290.3542

Monoisotopic Molecular Weight

290.151809192

Classification

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Fatty acid ester
Fatty acyl
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.32%; H 7.64%; O 22.04%	DFC
Melting Point	Mp 44°	DFC
Optical Rotation	[a]22D -17 (c, 1 in EtOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Oudemansin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-0910000000-b477ea9986b9a05a8143	Spectrum
Predicted GC-MS	Oudemansin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0290000000-5978489bac8e0bb2ad67	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fu-3920000000-ce050de3a874479f253d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mp-5920000000-ee9411868215b3a6a757	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-42ea4de1165aaa5285e4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052u-1390000000-cbe984ad5af8b1809af8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-6930000000-8e88c65050830923181e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fi3-1910000000-7d56d048ee92efb9bc46	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06w9-4960000000-18463a02bb72bfa7c9fd	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-3900000000-2c520c0761706ec6cbe2	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003s-4490000000-f45ce9f2f2cdab4fada2	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014s-3930000000-8cfb09f7823a756395bd	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdl-6910000000-c0918d7b485e44148498	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6438712

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39949

CRC / DFC (Dictionary of Food Compounds) ID

BFN34-R:MCL66-O

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00018254

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Oudemansin A (FDB019611)

Structure for FDB019611 (Oudemansin A)